AUTHOR=Darlami Janki , Sharma Shweta TITLE=The role of physicochemical and topological parameters in drug design JOURNAL=Frontiers in Drug Discovery VOLUME=4 YEAR=2024 URL=https://www.frontiersin.org/journals/drug-discovery/articles/10.3389/fddsv.2024.1424402 DOI=10.3389/fddsv.2024.1424402 ISSN=2674-0338 ABSTRACT=

Quantitative structure activity relationship (QSAR) is a widely used tool in rational drug design that establishes relationships between the physicochemical and topological descriptors of ligands and their biological activities. Obtained QSAR models help identify descriptors that play pivotal roles in the biological activity of ligands. This not only helps the prediction of new compounds with desirable biological activities but also helps with the design of new compounds with better activities and low toxicities. QSAR commonly uses lipophilicity (logP), hydrophobicity (logD), water solubility (logS), the acid–base dissociation constant (pKa), the dipole moment, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), molecular weight (MW), molar volume (MV), molar refractivity (MR), and the kappa index as physicochemical parameters. Some commonly used topological indices in QSAR are the Wiener index, Platt index, Hosoya index, Zagreb indices, Balaban index, and E-state index. This review presents a brief description of the significance of the most extensively used physicochemical and topological parameters in drug design.